3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]-1H-indazole

• ChemBase编号: 620772
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C18H19N5O2/c1-22-10-8-19-17(22)16(24)12-5-4-9-23(11-12)18(25)15-13-6-2-3-7-14(13)20-21-15/h2-3,6-8,10,12H,4-5,9,11H2,1H3,(H,20,21)
• InChIKey: AUACJYCXHPBAAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]-1H-indazole
• IUPAC传统名: 3-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]-1H-indazole
• 别名: [1-(1H-indazol-3-ylcarbonyl)-3-piperidinyl](1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 10.198063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4299588
• LogD (pH = 7.4): 1.4452763
• Log P: 1.4461585
• 摩尔折射率: 93.9466 cm^3
• 极化性: 36.04035 Å^3
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.82
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3